10967/161 - QDB Compounds

QsarDB Repository

Kahn, I.; Lomaka, A.; Karelson, M. Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition. Mol. Inf. 2014, 33, 269-275.

Compound

ID:CHEMBL1996649
Name:4-amino-N-[3-(diethylamino)propyl]-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C28H31FN6O2S/c1-3-35(4-2)14-6-13-31-27(36)22-16-32-26(30)24-23(17-38-25(22)24)18-9-11-20(12-10-18)33-28(37)34-21-8-5-7-19(29)15-21/h5,7-12,15-17H,3-4,6,13-14H2,1-2H3,(H2,30,32)(H,31,36)(H2,33,34,37)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

ValueSource or prediction
6

experimental value

6.058275

pls: PLS model of diverse drug-like compounds (Training set)

6.561452

bmlr: MLR model of diverse drug-like compounds (Training set)